We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with othe...
Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee,...
Tree models are valuable tools for predictive modeling and data mining. Traditional tree-growing methodologies such as CART are known to suffer from problems including greediness,...
While large grids are currently supporting the work of thousands of scientists, very little is known about their actual use. Due to strict organizational permissions, there are fe...
Alexandru Iosup, Hui Li, Mathieu Jan, Shanny Anoep...
Background: The structure of proteins may change as a result of the inherent flexibility of some protein regions. We develop and explore probabilistic machine learning methods for...
Background: Benchmarking algorithms in structural bioinformatics often involves the construction of datasets of proteins with given sequence and structural properties. The SCOP da...
James A. Casbon, Gavin E. Crooks, Mansoor A. S. Sa...